GENERAL INFO

Title: Si_23_P_1_23_F_1_P_1_23_F_1_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488435
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8FN2Si
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 H12 1.010438
N1 H11 1.011323
N1 Si2 1.641509
Si2 N4 1.639884
Si2 F3 1.567484
N4 C5 1.444570
N4 H13 1.013553
C5 C6 1.388282
C5 C10 1.388041
C6 C7 1.386175
C6 H14 1.082643
C7 C8 1.388043
C7 H15 1.081170
C8 H16 1.081325
C8 C9 1.387189
C9 H17 1.081208
C9 C10 1.387281
C10 H18 1.083080

Total SCF energy

Value Units
Total Energy -730.85370413 Eh
Nuclear Repulsion 584.48252294 Eh
Electronic Energy -1315.33622707 Eh
One Electron Energy -2149.40635164 Eh
Two Electron Energy 834.07012456 Eh
Potential Energy -1457.75984407 Eh
Kinetic Energy 726.90613995 Eh
Virial Ratio 2.00543064

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.85991 11.21873 1.35882
y 2.39852 -2.36341 0.03510
z 5.12398 -4.64286 0.48112
μ [Debye] 3.66504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -730.85370413 Eh
Dispersion correction -0.01088832 Eh
Final Single Point Energy -730.840488 Eh
Nuclear Repulsion 584.48252294 Eh

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